3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol

Details

• Internal ID: a7cf6940-35e0-4d3d-b6a9-61488899ead5
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol
• SMILES (Canonical): C1COC2C1(C=CC(C2)O)O
• SMILES (Isomeric): C1COC2C1(C=CC(C2)O)O
• InChI: InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,6-7,9-10H,3-5H2
• InChI Key: SWUWGVKRMOEGEN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₃
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.078644241 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: -0.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	92.13%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.36%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.10%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.28%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.04%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.33%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.70%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.25%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.00%	92.94%

Plants that contains it

• Millingtonia hortensis

Cross-Links

• PubChem: 14237489
• LOTUS: LTS0003678
• wikiData: Q105262911